
%0 Journal Article
%A Cheung, Yu-San 
%A Li, Wai-Kee 
%T An <emph type="2">ab initio</emph> Study of the Fulminate Anion-Cyanate Anion Rearrangement: Possible Intermediacy of the Oxazirinyl Anion
%J Australian Journal of Chemistry
%D 1997/04/01
%V 50
%N 2
%P 169-172
%K 
%R https://doi.org/10.1071/C96212
%U https://www.publish.csiro.au/paper/C96212 
%X The rearrangement of the fulminate anion (CNO&#175;) to the cyanate anion (OCN&#175;) has been studied with high-level ab initio methods. Geometry optimizations have been carried out at HF, MPn (n = 2-4), QCISD, QUISD(T), BD and BD(T) levels using the 6-31+G(d) basis set. The highest level of theory for the calculation of relative energies is QCISD(T)/6-311+G(3df, 2p). Results show that the rearrangement proceeds via an oxazirinyl anion intermediate, which is separated by barriers of 52&#183;8 and 18&#183;4 kJ mol-1 from CNO&#175; and OCN&#175;, respectively. 
